5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol

C20H24O7 — CID 87662949

IUPAC5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol
SMILESCCc1c(O)cc(O)c(-c2cccc(O)c2)c1CC1O[C@@H](CO)[C@H](CO)O1
InChIInChI=1S/C20H24O7/c1-2-13-14(7-19-26-17(9-21)18(10-22)27-19)20(16(25)8-15(13)24)11-4-3-5-12(23)6-11/h3-6,8,17-19,21-25H,2,7,9-10H2,1H3/t17-,18-/m0/s1
InChIKeySEMSZLXINMPYQK-ROUUACIJSA-N
MW376.41 g/mol
LogP1.67
Rot. Bonds6

About 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol

5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol (PubChem CID 87662949) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol
PubChem CID87662949
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol
SMILESCCc1c(O)cc(O)c(-c2cccc(O)c2)c1CC1O[C@@H](CO)[C@H](CO)O1
InChIInChI=1S/C20H24O7/c1-2-13-14(7-19-26-17(9-21)18(10-22)27-19)20(16(25)8-15(13)24)11-4-3-5-12(23)6-11/h3-6,8,17-19,21-25H,2,7,9-10H2,1H3/t17-,18-/m0/s1
InChIKeySEMSZLXINMPYQK-ROUUACIJSA-N
XLogP1.67
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol
CID 87661781
3-[2-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-3-ethyl-4,6-dihydroxyphenyl]-N,N-dimethylbenzamide
CID 87661300
2,3,5-triethyl-6-(3-hydroxyphenyl)benzene-1,4-diol
CID 101303425
3-(2,3,6-triethylphenyl)phenol
CID 101302512
4-ethyl-5-(2-hydroxyethyl)-6-(3-methoxyphenyl)benzene-1,3-diol
CID 23147378
4-ethyl-5-(2-methoxyethyl)-6-(3-methylphenyl)benzene-1,3-diol
CID 23147031
3-(2-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)phenol
CID 18780640
4,5-diethyl-6-(4-ethylphenyl)benzene-1,3-diol
CID 101302782
4-ethyl-5-(2-methoxyethyl)-6-(3-methoxyphenyl)benzene-1,3-diol
CID 23147014
4-ethyl-5-[2-(2-hydroxyethoxy)ethyl]-6-phenylbenzene-1,3-diol
CID 23147494
4,6-diethyl-3-(3-hydroxyphenyl)benzene-1,2-diol
CID 101303164
4-ethyl-5-(2-methoxyethyl)-6-phenylbenzene-1,3-diol
CID 23147068

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol?
The IUPAC name of 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol (CID 87662949) is 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol.
What is the SMILES notation for 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol?
The canonical SMILES for 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol is CCc1c(O)cc(O)c(-c2cccc(O)c2)c1CC1O[C@@H](CO)[C@H](CO)O1.
What is the InChIKey of 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol?
The InChIKey is SEMSZLXINMPYQK-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24O7/c1-2-13-14(7-19-26-17(9-21)18(10-22)27-19)20(16(25)8-15(13)24)11-4-3-5-12(23)6-11/h3-6,8,17-19,21-25H,2,7,9-10H2,1H3/t17-,18-/m0/s1.
What are the key properties of 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol?
5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol has a molecular weight of 376.41 g/mol, XLogP of 1.67, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S,5S)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-hydroxyphenyl)benzene-1,3-diol is sourced from PubChem (CID 87662949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).